propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C25H33N5O4 — CID 146568931

IUPACpropan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CC2CCOCC2)CC1
InChIInChI=1S/C25H33N5O4/c1-16(2)34-25(32)29-11-7-18(8-12-29)22-19(15-17-9-13-33-14-10-17)23(31)30(28-22)24-26-20-5-3-4-6-21(20)27-24/h3-6,16-18,28H,7-15H2,1-2H3,(H,26,27)
InChIKeyHXVXSQMBRFMNLM-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.74
Rot. Bonds5

About propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 146568931) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID146568931
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Namepropan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CC2CCOCC2)CC1
InChIInChI=1S/C25H33N5O4/c1-16(2)34-25(32)29-11-7-18(8-12-29)22-19(15-17-9-13-33-14-10-17)23(31)30(28-22)24-26-20-5-3-4-6-21(20)27-24/h3-6,16-18,28H,7-15H2,1-2H3,(H,26,27)
InChIKeyHXVXSQMBRFMNLM-UHFFFAOYSA-N
XLogP3.74
TPSA105.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 146568931) is propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CC2CCOCC2)CC1.
What is the InChIKey of propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HXVXSQMBRFMNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-16(2)34-25(32)29-11-7-18(8-12-29)22-19(15-17-9-13-33-14-10-17)23(31)30(28-22)24-26-20-5-3-4-6-21(20)27-24/h3-6,16-18,28H,7-15H2,1-2H3,(H,26,27).
What are the key properties of propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-(oxan-4-ylmethyl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146568931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).